3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide

C24H27N7O3S — CID 171063513

About 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide

3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide (PubChem CID 171063513) has the molecular formula C24H27N7O3S and a molecular weight of 493.59 g/mol. Its IUPAC name is 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
• PubChem CID: 171063513
• Molecular Formula: C24H27N7O3S
• Molecular Weight: 493.59 g/mol
• Exact Mass: 493.19
• IUPAC Name: 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide
• SMILES: CCS(=O)(=O)N=C1C(C)=CC(Nc2nc(C)c(-c3cccc4c3ncn4C)nc2C(N)=O)=C[C@H]1C
• InChI: InChI=1S/C24H27N7O3S/c1-6-35(33,34)30-19-13(2)10-16(11-14(19)3)28-24-22(23(25)32)29-20(15(4)27-24)17-8-7-9-18-21(17)26-12-31(18)5/h7-13H,6H2,1-5H3,(H2,25,32)(H,27,28)/t13-/m1/s1
• InChIKey: QWDVHHGJVPIKDZ-CYBMUJFWSA-N
• XLogP: 3.12
• TPSA: 145.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?

The IUPAC name of 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide (CID 171063513) is 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide.

What is the SMILES notation for 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?

The canonical SMILES for 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide is CCS(=O)(=O)N=C1C(C)=CC(Nc2nc(C)c(-c3cccc4c3ncn4C)nc2C(N)=O)=C[C@H]1C.

What is the InChIKey of 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?

The InChIKey is QWDVHHGJVPIKDZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27N7O3S/c1-6-35(33,34)30-19-13(2)10-16(11-14(19)3)28-24-22(23(25)32)29-20(15(4)27-24)17-8-7-9-18-21(17)26-12-31(18)5/h7-13H,6H2,1-5H3,(H2,25,32)(H,27,28)/t13-/m1/s1.

What are the key properties of 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide?

3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide has a molecular weight of 493.59 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(3R)-4-ethylsulfonylimino-3,5-dimethylcyclohexa-1,5-dien-1-yl]amino]-5-methyl-6-(1-methylbenzimidazol-4-yl)pyrazine-2-carboxamide is sourced from PubChem (CID 171063513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).